N-[2-oxo-2-[[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-(2-phenylethyl)amino]ethyl]thiophene-2-carboxamide

C28H31N3O4S — CID 25317215

About N-[2-oxo-2-[[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-(2-phenylethyl)amino]ethyl]thiophene-2-carboxamide

N-[2-oxo-2-[[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-(2-phenylethyl)amino]ethyl]thiophene-2-carboxamide (PubChem CID 25317215) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is N-[2-oxo-2-[[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-(2-phenylethyl)amino]ethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-oxo-2-[[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-(2-phenylethyl)amino]ethyl]thiophene-2-carboxamide
• PubChem CID: 25317215
• Molecular Formula: C28H31N3O4S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.20
• IUPAC Name: N-[2-oxo-2-[[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-(2-phenylethyl)amino]ethyl]thiophene-2-carboxamide
• SMILES: O=C(NCC(=O)N(CCc1ccccc1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1cccs1
• InChI: InChI=1S/C28H31N3O4S/c32-25(20-30-27(33)24-14-8-18-36-24)31(16-15-21-9-3-1-4-10-21)26(22-11-5-2-6-12-22)28(34)29-19-23-13-7-17-35-23/h1-6,8-12,14,18,23,26H,7,13,15-17,19-20H2,(H,29,34)(H,30,33)/t23-,26+/m0/s1
• InChIKey: MZNQQLAKTYBWSI-JYFHCDHNSA-N
• XLogP: 3.59
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-(2-phenylethyl)amino]ethyl]thiophene-2-carboxamide?

The IUPAC name of N-[2-oxo-2-[[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-(2-phenylethyl)amino]ethyl]thiophene-2-carboxamide (CID 25317215) is N-[2-oxo-2-[[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-(2-phenylethyl)amino]ethyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[2-oxo-2-[[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-(2-phenylethyl)amino]ethyl]thiophene-2-carboxamide?

The canonical SMILES for N-[2-oxo-2-[[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-(2-phenylethyl)amino]ethyl]thiophene-2-carboxamide is O=C(NCC(=O)N(CCc1ccccc1)[C@@H](C(=O)NC[C@@H]1CCCO1)c1ccccc1)c1cccs1.

What is the InChIKey of N-[2-oxo-2-[[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-(2-phenylethyl)amino]ethyl]thiophene-2-carboxamide?

The InChIKey is MZNQQLAKTYBWSI-JYFHCDHNSA-N. The full InChI is InChI=1S/C28H31N3O4S/c32-25(20-30-27(33)24-14-8-18-36-24)31(16-15-21-9-3-1-4-10-21)26(22-11-5-2-6-12-22)28(34)29-19-23-13-7-17-35-23/h1-6,8-12,14,18,23,26H,7,13,15-17,19-20H2,(H,29,34)(H,30,33)/t23-,26+/m0/s1.

What are the key properties of N-[2-oxo-2-[[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-(2-phenylethyl)amino]ethyl]thiophene-2-carboxamide?

N-[2-oxo-2-[[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-(2-phenylethyl)amino]ethyl]thiophene-2-carboxamide has a molecular weight of 505.64 g/mol, XLogP of 3.59, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-oxo-2-[[(1R)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]-1-phenylethyl]-(2-phenylethyl)amino]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 25317215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).